(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

C27H27ClN8O4 — CID 129078418

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C27H27ClN8O4/c1-15(26(38)32-22(14-37)17-6-7-29-25(9-17)40-3)36-13-18-5-4-16(8-20(18)27(36)39)19-10-23(30-11-21(19)28)33-24-12-31-35(2)34-24/h4-12,15,22,37H,13-14H2,1-3H3,(H,32,38)(H,30,33,34)/t15-,22-/m1/s1
InChIKeyCFCZXLBSUSYGHH-IVZQSRNASA-N
MW563.02 g/mol
LogP2.87
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 129078418) has the molecular formula C27H27ClN8O4 and a molecular weight of 563.02 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
PubChem CID129078418
Molecular FormulaC27H27ClN8O4
Molecular Weight563.02 g/mol
Exact Mass562.18
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C27H27ClN8O4/c1-15(26(38)32-22(14-37)17-6-7-29-25(9-17)40-3)36-13-18-5-4-16(8-20(18)27(36)39)19-10-23(30-11-21(19)28)33-24-12-31-35(2)34-24/h4-12,15,22,37H,13-14H2,1-3H3,(H,32,38)(H,30,33,34)/t15-,22-/m1/s1
InChIKeyCFCZXLBSUSYGHH-IVZQSRNASA-N
XLogP2.87
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.02
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (CID 129078418) is (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(Nc5cnn(C)n5)ncc4Cl)cc3C2=O)ccn1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The InChIKey is CFCZXLBSUSYGHH-IVZQSRNASA-N. The full InChI is InChI=1S/C27H27ClN8O4/c1-15(26(38)32-22(14-37)17-6-7-29-25(9-17)40-3)36-13-18-5-4-16(8-20(18)27(36)39)19-10-23(30-11-21(19)28)33-24-12-31-35(2)34-24/h4-12,15,22,37H,13-14H2,1-3H3,(H,32,38)(H,30,33,34)/t15-,22-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 563.02 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methyltriazol-4-yl)amino]-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129078418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).